1146-2-pwv53-LigandScoringProtocol_onlyFCFP.txt

Name

deepScaffOpt_onlyFCFP

Software

deepScaffOpt

Parameters

only FCFP fingerprints were used in this protocol.

Method

deepScaffOpt algorithm (still unpublished) trains multiple deep neural netwroks (DNNs) using up to 6 different descriptors (ECFP, FCFP, RDK5, 2Dpp, ErgFP, mol2vec). Each DNN is trained using as training set all ligands with binding affinities deposited in CHEMBL for this particular receptor. Only one descriptor is used to train each DNNs. Then the best DNNs are selected automatically based on some empirical criteria and are combined to give a Meta-Predictor model. Many Meta-Predictor models are generated, each with a slightly different set of DNNs, and their predictions are averaged to give the final scores.

Answer 1

No

Answer 2

Yes